1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride

C16H18Cl3NO — CID 170889011

IUPAC1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1.Cl
InChIInChI=1S/C16H17Cl2NO.ClH/c1-2-14(19)6-11-4-3-5-15(7-11)20-16-9-12(17)8-13(18)10-16;/h3-5,7-10,14H,2,6,19H2,1H3;1H
InChIKeyHNCZKQRSUPKEGT-UHFFFAOYSA-N
MW346.69 g/mol
LogP5.49
Rot. Bonds5

About 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride

1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride (PubChem CID 170889011) has the molecular formula C16H18Cl3NO and a molecular weight of 346.69 g/mol. Its IUPAC name is 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
PubChem CID170889011
Molecular FormulaC16H18Cl3NO
Molecular Weight346.69 g/mol
Exact Mass345.05
IUPAC Name1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1.Cl
InChIInChI=1S/C16H17Cl2NO.ClH/c1-2-14(19)6-11-4-3-5-15(7-11)20-16-9-12(17)8-13(18)10-16;/h3-5,7-10,14H,2,6,19H2,1H3;1H
InChIKeyHNCZKQRSUPKEGT-UHFFFAOYSA-N
XLogP5.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[3-(3,5-dichlorophenoxy)phenyl]propan-1-ol
CID 170893180
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
CID 63943720
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
2-[3-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 63942155
1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine
CID 80640652
1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[5-chloro-2-(3-ethylphenoxy)phenyl]butan-2-amine
CID 114862642
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride (CID 170889011) is 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride is CCC(N)Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1.Cl.
What is the InChIKey of 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride?
The InChIKey is HNCZKQRSUPKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO.ClH/c1-2-14(19)6-11-4-3-5-15(7-11)20-16-9-12(17)8-13(18)10-16;/h3-5,7-10,14H,2,6,19H2,1H3;1H.
What are the key properties of 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride?
1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride has a molecular weight of 346.69 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170889011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).